During the installation of VASP 6.2.0 (without GPU) in a Linux server using " Makefile.include.linux gnu omp", I got the following error:
Code: Select all
if [ ! -d build/std ] ; then mkdir build/std ; fi;
cp src/makefile src/.objects src/makedeps.awk makefile.include build/std ;
make -C build/std VERSION=std cleandependencies -j1
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/std'
rm -f .depend
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/std'
make -C build/std VERSION=std all
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/std'
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/std/lib'
make libdmy.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/std/lib'
make[3]: 'libdmy.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/std/lib'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/std/lib'
rsync -ru ../../src/parser .
cp makefile.include parser
make -C parser -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/std/parser'
make libparser.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/std/parser'
make[3]: 'libparser.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/std/parser'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/std/parser'
rsync -u ../../src/*.F ../../src/*.inc .
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_std
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/std'
mpif90 -fopenmp -o vasp c2f_interface.o nccl2for.o simd.o base.o profiling.o string.o tutor.o version.o vhdf5_base.o incar_reader.o reader_base.o openmp.o openacc_struct.o mpi.o mpi_shmem.o mathtools.o hamil_struct.o radial_struct.o pseudo_struct.o mgrid_struct.o wave_struct.o nl_struct.o mkpoints_struct.o poscar_struct.o afqmc_struct.o phonon_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o extpot_glb.o constant.o vdwforcefield_glb.o jacobi.o main_mpi.o openacc.o scala.o asa.o lattice.o poscar.o ini.o mgrid.o setex_struct.o xclib.o vdw_nl.o xclib_grad.o setex.o radial.o pseudo.o gridq.o ebs.o symlib.o mkpoints.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symmetry.o lattlib.o random.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o diis.o rhfatm.o hyperfine.o fock_ace.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o scpc.o pot.o tet.o dos.o elf.o hamil_rot.o chain.o dyna.o fileio.o vhdf5.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o xml_writer.o brent.o stufak.o opergrid.o stepver.o chgloc.o fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o subdftd4.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o k-proj.o subrot.o subrot_scf.o paircorrection.o rpa_force.o ml_interface.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o root_find.o lcao_bare.o locproj.o electron_common.o electron.o rot.o electron_all.o shm.o pardens.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o hamil_lr.o rmm-diis_lr.o subrot_lr.o lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o linear_optics.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o minimax_ini.o minimax_dependence.o minimax_functions1D.o minimax_functions2D.o minimax_struct.o minimax_varpro.o minimax.o mlwf.o ratpol.o pade_fit.o screened_2e.o wave_cacher.o crpa.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o time_propagation.o acfdt.o afqmc.o rpax.o chi.o acfdt_GG.o dmft.o GG_base.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o linear_response.o auger.o dmatrix.o phonon.o wannier_mats.o elphon.o core_con_mat.o embed.o extpot.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o main.o -Llib -ldmy -Lparser -lparser /cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/lib/intel64/libmkl_scalapack_lp64.a -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/gcc9/openmpi4/fftw-mpi/3.3.8/lib -lfftw3 -lfftw3_omp -lstdc++
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/std'
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/std'
if [ ! -d build/gam ] ; then mkdir build/gam ; fi;
cp src/makefile src/.objects src/makedeps.awk makefile.include build/gam ;
make -C build/gam VERSION=gam cleandependencies -j1
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gam'
rm -f .depend
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gam'
make -C build/gam VERSION=gam all
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gam'
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gam/lib'
make libdmy.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gam/lib'
make[3]: 'libdmy.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gam/lib'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gam/lib'
rsync -ru ../../src/parser .
cp makefile.include parser
make -C parser -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gam/parser'
make libparser.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gam/parser'
make[3]: 'libparser.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gam/parser'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gam/parser'
rsync -u ../../src/*.F ../../src/*.inc .
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_gam
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gam'
mpif90 -fopenmp -o vasp c2f_interface.o nccl2for.o simd.o base.o profiling.o string.o tutor.o version.o vhdf5_base.o incar_reader.o reader_base.o openmp.o openacc_struct.o mpi.o mpi_shmem.o mathtools.o hamil_struct.o radial_struct.o pseudo_struct.o mgrid_struct.o wave_struct.o nl_struct.o mkpoints_struct.o poscar_struct.o afqmc_struct.o phonon_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o extpot_glb.o constant.o vdwforcefield_glb.o jacobi.o main_mpi.o openacc.o scala.o asa.o lattice.o poscar.o ini.o mgrid.o setex_struct.o xclib.o vdw_nl.o xclib_grad.o setex.o radial.o pseudo.o gridq.o ebs.o symlib.o mkpoints.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symmetry.o lattlib.o random.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o diis.o rhfatm.o hyperfine.o fock_ace.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o scpc.o pot.o tet.o dos.o elf.o hamil_rot.o chain.o dyna.o fileio.o vhdf5.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o xml_writer.o brent.o stufak.o opergrid.o stepver.o chgloc.o fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o subdftd4.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o k-proj.o subrot.o subrot_scf.o paircorrection.o rpa_force.o ml_interface.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o root_find.o lcao_bare.o locproj.o electron_common.o electron.o rot.o electron_all.o shm.o pardens.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o hamil_lr.o rmm-diis_lr.o subrot_lr.o lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o linear_optics.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o minimax_ini.o minimax_dependence.o minimax_functions1D.o minimax_functions2D.o minimax_struct.o minimax_varpro.o minimax.o mlwf.o ratpol.o pade_fit.o screened_2e.o wave_cacher.o crpa.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o time_propagation.o acfdt.o afqmc.o rpax.o chi.o acfdt_GG.o dmft.o GG_base.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o linear_response.o auger.o dmatrix.o phonon.o wannier_mats.o elphon.o core_con_mat.o embed.o extpot.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o main.o -Llib -ldmy -Lparser -lparser /cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/lib/intel64/libmkl_scalapack_lp64.a -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/gcc9/openmpi4/fftw-mpi/3.3.8/lib -lfftw3 -lfftw3_omp -lstdc++
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gam'
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gam'
if [ ! -d build/ncl ] ; then mkdir build/ncl ; fi;
cp src/makefile src/.objects src/makedeps.awk makefile.include build/ncl ;
make -C build/ncl VERSION=ncl cleandependencies -j1
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/ncl'
rm -f .depend
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/ncl'
make -C build/ncl VERSION=ncl all
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/ncl'
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/ncl/lib'
make libdmy.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/ncl/lib'
make[3]: 'libdmy.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/ncl/lib'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/ncl/lib'
rsync -ru ../../src/parser .
cp makefile.include parser
make -C parser -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/ncl/parser'
make libparser.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/ncl/parser'
make[3]: 'libparser.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/ncl/parser'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/ncl/parser'
rsync -u ../../src/*.F ../../src/*.inc .
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_ncl
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/ncl'
mpif90 -fopenmp -o vasp c2f_interface.o nccl2for.o simd.o base.o profiling.o string.o tutor.o version.o vhdf5_base.o incar_reader.o reader_base.o openmp.o openacc_struct.o mpi.o mpi_shmem.o mathtools.o hamil_struct.o radial_struct.o pseudo_struct.o mgrid_struct.o wave_struct.o nl_struct.o mkpoints_struct.o poscar_struct.o afqmc_struct.o phonon_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o extpot_glb.o constant.o vdwforcefield_glb.o jacobi.o main_mpi.o openacc.o scala.o asa.o lattice.o poscar.o ini.o mgrid.o setex_struct.o xclib.o vdw_nl.o xclib_grad.o setex.o radial.o pseudo.o gridq.o ebs.o symlib.o mkpoints.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symmetry.o lattlib.o random.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o diis.o rhfatm.o hyperfine.o fock_ace.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o scpc.o pot.o tet.o dos.o elf.o hamil_rot.o chain.o dyna.o fileio.o vhdf5.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o xml_writer.o brent.o stufak.o opergrid.o stepver.o chgloc.o fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o subdftd4.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o k-proj.o subrot.o subrot_scf.o paircorrection.o rpa_force.o ml_interface.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o root_find.o lcao_bare.o locproj.o electron_common.o electron.o rot.o electron_all.o shm.o pardens.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o hamil_lr.o rmm-diis_lr.o subrot_lr.o lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o linear_optics.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o minimax_ini.o minimax_dependence.o minimax_functions1D.o minimax_functions2D.o minimax_struct.o minimax_varpro.o minimax.o mlwf.o ratpol.o pade_fit.o screened_2e.o wave_cacher.o crpa.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o time_propagation.o acfdt.o afqmc.o rpax.o chi.o acfdt_GG.o dmft.o GG_base.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o linear_response.o auger.o dmatrix.o phonon.o wannier_mats.o elphon.o core_con_mat.o embed.o extpot.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o main.o -Llib -ldmy -Lparser -lparser /cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/lib/intel64/libmkl_scalapack_lp64.a -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/gcc9/openmpi4/fftw-mpi/3.3.8/lib -lfftw3 -lfftw3_omp -lstdc++
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/ncl'
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/ncl'
if [ ! -d build/gpu ] ; then mkdir build/gpu ; fi;
cp src/makefile src/.objects src/makedeps.awk makefile.include build/gpu ;
make -C build/gpu VERSION=gpu cleandependencies -j1
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu'
rm -f .depend
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu'
make -C build/gpu VERSION=gpu all
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu'
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu/lib'
make libdmy.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu/lib'
make[3]: 'libdmy.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu/lib'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu/lib'
rsync -ru ../../src/parser .
cp makefile.include parser
make -C parser -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu/parser'
make libparser.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu/parser'
make[3]: 'libparser.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu/parser'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu/parser'
rsync -ru ../../src/CUDA .
cp makefile.include CUDA
make -C CUDA -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu/CUDA'
make -f Makefile_CUDASDK verbose=1
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu/CUDA'
mkdir -p lib
mkdir -p obj/x86_64/release
mkdir -p lib
ar rucv lib/libCudaUtils_x86_64.a obj/x86_64/release/fortran.c.o obj/x86_64/release/cuda_errors.c.o obj/x86_64/release/potlok.cu.o obj/x86_64/release/cuda_helpers.cu.o obj/x86_64/release/hamil.cu.o obj/x86_64/release/nonlr.cu.o obj/x86_64/release/davidson.cu.o obj/x86_64/release/mpi.cu.o obj/x86_64/release/force.cu.o obj/x86_64/release/rmm-diis.cu.o obj/x86_64/release/cuda_blas.cu.o obj/x86_64/release/cuda_mem.cu.o obj/x86_64/release/cuda_main.cu.o obj/x86_64/release/cuda_profiling.cu.o obj/x86_64/release/cuda_fft.cu.o obj/x86_64/release/cuda_debug.cu.o obj/x86_64/release/fock.cu.o obj/x86_64/release/cufft_int.cu.o
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu/CUDA'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu/CUDA'
rsync -u ../../src/*.F ../../src/*.inc .
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_gpu
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu'
mpif90 -fopenmp -ffree-form -ffree-line-length-none -w -march=native -O2 -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/gcc9/openmpi4/fftw-mpi/3.3.8/include -c xclib_grad_gpu.f90
xclib_grad_gpu.f90:3919:0:
3919 | nv_profile_start(NVP_GGAALLGRID)
|
Error: Unclassifiable statement at (1)
make[2]: *** [makefile:181: xclib_grad_gpu.o] Error 1
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:146: all] Error 1
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu'
make: *** [makefile:9: gpu] Error 2
StdEnv/2020 gcc/9.3.0 openmpi/4.0.3
imkl/2020.1.217
fftw-mpi/3.3.8
I am attaching the makefile here. Could you help me with this problem?
Thanks in advance,
Musanna